International Journal of Quantum Chemistry 1999: Vol 75 Index

11 Pages·1999·3.7 MB·English

International Journal of Quantum Chemistry
Author Index—Volume 75
Albers, R. C. See Boettger, J. C., Bohr, F. Chelkowski, S. See Bandrauk,
911 —; Henon, E.; Garcia, I.; Castro, A. D., 951
Aono, S. M.: Theoretical Study of the Chen, J. See Gutle, C., 885
Theory of Optical Rotation, Fara- Peroxy Radicals RO, Self-Re- Chen, J.-Q. See Fan, P. D., 1
day Effect, and Inverse Fara- action: Structures and Stabi- Chen, J.-Q. See Ping, J.-L., 67
day Effect, 33 lization Energies of the Inter-
Cheng, C.-K. See Seybold, P. G.,
mediate RO,R for Various R, 751
671
Bahar, I. See Jernigan, R. L., 301 Chun, P. W.
Bopp, P. A. See Bakker, A., 659
Bakker, A. Uncovering the Innate Thermo-
—; Hermansson, K.; Lindgren, J.; Bredow, T. dynamic Quantities in Pro-
Probst, M. M.; Bopp, P. A.: Effect of Embedding and Cluster tein Unfolding, 1027
Size on the Ab Initio Study of
Interaction of Aluminum (ID Cisneros, G. A.
Potassium Adsorption at Ru-
with Water. An ab initio —; Castro, M.; Salahub, D. R.:
tile(110), 127
Study, 659 DFT Study of the Structural
Bu, Y. See Zhang, D., 119
Bandrauk, A. D. and Electronic Properties of
Buss, V. See Terstegen, F., 141
—; Chelkowski, S.; Corkum, P. Small Ni,, (nm = 2 — 4) Clus-
B.: Measuring Nuclear Wave Butler, P. See Fan, P. D., 1 ters, 847
Functions by Laser Coulomb Clark, T. See Schirer, G., 17
Explosion Imaging, 951 Cammi, R. See Mennucci, B., 767 Corkum, P. B. See Bandrauk,
Berlin, Y. A. See Grozema, F. C., Cammi, R. See Tomasi, J., 783 A. D., 951
1009 Cardenas-Lailhacar, C. Cruz, A.
Bertsch, G. F. See Yabana, K., 55 —; Zerner, M. C.: Generalized —; Del Angel, G.; Poulain, E.;
Beveridge, D. L. See Kombo, D. Symmetry-Adapted Interpo- Martinez-Magadan, J. M.;
Coss lation Procedure for Finding Castro, M.: Theoretical Study
Bhattacharjee, K. Transition States in Internal for the Pt, Au- and PtAu,
Ab Initio Quantum Chemical Rotations, 563 -Ethylene Interaction, 699
Analysis of Stereoelectronic Carlsen, H. Cuan, A. See Martinez-Magadan,
Properties May Explain In —; Sjoqvist, E.; Goscinski, O.: J. M., 725
Vitro Antileishmanial Activ- Quantal Trajectories for Adia-
ity of Some Macrocyclic Bis- batic and Nonadiabatic
Del Angel, G. See Cruz, A., 699
benzylisoquinoline Alkaloids, Regimes of Vibronic Systems,
995 409 Demirel, M. C. See Jernigan, R.
L., 301
Bianco, R. Carter, E. A. See Terstegen, F.,
—; Hynes, J. T.: Theoretical Stud- 141 Dill, K. A. See Tang, K. E. S., 147
ies of Heterogeneous Reac- Castro, M. See Bohr, F., 671 Dobrowolski, J. Cz.
tion Mechanisms Relevant for Castro, M. See Cisneros, G. A., —; Mazurek, A. P.: On the C,,
Stratospheric Ozone Deple- 847 Carbyne Links (from 2; to 63),
tion, 683 Castro, M. See Cruz, A., 699 839
Biskupic, S. See Lukes, V., 81 Castro, M. See Martinez- Dolgounitcheva, O. See
Blaha, P. See Kurth, S., 889 Magadan, J. M., 725 Zakrzewski, V. G., 607
Boettger, J. C. Champagne, B. Dorfman, S.
—; Jones, M. D.; Albers, R. C.: —; Perpete, E. A.: Bond Length —; Liubich, V.; Fuks, D.: Ab ini-
Structural Properties of Crys- Alternation Effects on the tio Study of Energy Parame-
talline Uranium from Linear Static Electronic Polarizability ters in Do, Phaseo f Fe—Al
Combination of Gaussian- and Second Hyperpolarizabil- Alloy, 927
Type Orbitals Calculations, ity of Polyacetylene Chains, Dorfman, S. See Liubich, V., 917
911 44] Duong, T. See Sein, Jr., L. T., 623
International Journal of Quantum Chemistry, Vol. 75, pp. 1051-1056 (1999)
1052 AUTHOR INDEX
Ebner, C. Grozema, F. C. Hynes, J. T. See Bianco, R., 683
—,; Sansone, R.; Hengrasmee, S.; —; Zijlstra, R. W. J.; Swart, M.;
Probst, M.: Molecular Dy- Van Duijnen, Ph. Th.:
Jagielska, A.
namics Study of an Aqueous lodine-Benzene Charge-
—; Moszynski, R.; Piela, L.: A
Potassium Nitrate Solution, Transfer Complex: Potential
Large Structural Polarization
805 Energy Surface and Transi-
by Intermolecular Forces: Ab
Edwards, M. See Vaz, R. J., 187 tion Probabilities Studied at
Initio Theoretical Investiga-
Several Levels of Theory, 709
tion of the H,N --- BH,CN
Gutle, C.
Fan, P. D. and H,N -:- B(CN), Interac-
—; Savin, A.; Krieger, J. B.; Chen,
—; Chen, J.-Q.; McAven, L.; But- tions, 177
J.: Correlation Energy Contri-
ler, P.: Unique Euler Angles butions from Low-Lying Jankowski, K.
and Self-Consistent Multipli-
States to Density Functionals —; Kowalski, K.; Grabowski, L,;
cation Tables for Double Point Based on an Electron Gas with Monkhorst, H. J.: Correspon-
Groups, 1 a Gap, 885 dence Between Physical States
Ferenczy, G. G. and Solutions to the
—; Naray—Szab6, G.; Varnai, P.: Coupled-Cluster Equations,
Quantum Mechanical Study Hagelberg, F. 483
of the Hydride Shift Step in Electron Nuclear Dynamics Stud-
Jansen, S. A. See Sein, Jr., L. T.,
the Xylose Isomerase Cat- ies of H, and H;3, 367 623
alytic Reaction with the Frag- Hagmann, M. J. Jernigan, R. L.
ment Self-Consistent Field
Single-Photon and Multiphoton —; Demirel, M. C.; Bahar, I.: Re-
Method, 215
Processes Causing Resonance lating Structure to Function
Frank, A. See Lemus, R., 465 in the Transmission of Elec- Through the Dominant Slow
Fuks, D. See Dorfman, S., 927 trons by a Single Potential Modes of Motion of DNA
Fuks, D. See Liubich, V., 917 Barrier in a Radiation Field, Topoisomerase II, 301
Furuyama, M. See Manmoto, Y., 417
Jones, M. D. See Boettger, J. C.,
961 Harris, F. E. 911
Computer Generation of Cou-
Garcia, I. See Bohr, F., 671 pled-Cluster Equations, 593
Kafafi, S. A.
Head, J. D.
Garcia-Viloca, M.
—; Kollman, P. A.: Molecular —; Shi, Y.: Characterization of —; Krauss, M.: Ab Initio Deter-
Dynamics Simulations Can Fermi Resonances in Adsor- mination of the Structure of
Reproduce the Subtle Differ- bate Vibrational Spectra Us- the Active Site of a Metal-
ences in NADP and NHDP ing Cluster Calculations: loenzyme: Metal Substitution
Binding to Isocitrate Dehy- Methoxy Adsorption on in Phosphotriesterase Using
drogenase, 231 Al(111) and Cu(111), 815 Density Functional Methods,
289
Gedeck, P. See Schiirer, G., 17 Hengrasmee, S. See Ebner, C.,
Gorb, L. See Hovorun, D. M., 245 805 Kais, S. See Sergeev, A. V., 533
Goscinski, O. See Carlsen, H., Henon, E. See Bohr, F., 671 Kemmerer, M. D. See Sein, Jr.,
L. £7623
409 Hermansson, K. See Bakker, A.,
Gottschalk, M. See Schiirer, G., 659 Kidera, A.
17 Hirao, K. See Suzumura, T., 757 Smart Monte Carlo Simulation of
Grabowski, I. See Jankowski, K., Hovorun, D. M. a Globular Protein, 207
483 —; Gorb, L.; Leszczynski, J.: From Kier, L. B. See Seybold, P. G., 751
Grosjean, H. See Sonavane, U. the Nonplanarity of the King, J. W.
B.,.223 Amino Group to the Struc- —; Molnar, S. P.: Surface Area
Grossfield, A. See Woolf, T. B., tural Nonrigidity of the Minimization in Small Pep-
197 Molecule: A Post- tide Folding, 1043
Grozema, F. C. Hartree-Fock Ab Initio Study Kiribayashi, S.
—; Berlin, Y. A.; Siebbeles, L. D. of 2-Aminoimidazole, 245 —; Kobayashi, T.; Nakano, M.;
A.: Sequence-Dependent Hsiao, Y.-W. Yamaguchi, K.: Self-Con-
Charge Transfer in —; Zerner, M. C.: Calculating sistent-Field Calculations of
Donor-DNA~Acceptor Sys- ESR G Tensors of Doublet Molecular Magnetic Proper-
tems: A Theoretical Study, Radicals by the Semiempiri- ties Using Gauge-Invariant
1009 cal INDO / S Method, 577 Atomic Orbitals, 637
AUTHOR INDEX 1053
Kitagawa, Y. See Yamaki, D., 645 Lee, S.-L. See Mishra, R. K., 821 Mannschreck, A. See Yurtsever,
Kizu, H. See Ohta, Y., 511 Leitner, D. M. M., 111
Klein, D. J. See March, N. H., 829 Influence of Quantum Energy March, N. H.
Klimkans, A. See Larsson, S., 543 Flow and Localization on —; Klein, D. J.; Ray, A. K.; Wu,
Kobayashi, T. See Kiribayashi, S., Molecular Isomerization in X.: Si,, Clusters: Surface En-
637 Gas and Condensed Phases, ergy Considerations for Large
Kolinski, A. See Skolnick, J., 165 523 n and All-Electron
Kollman, P. A. See Garcia-Viloca, Lemus, R. Hartree-Fock Calculations for
M., 231 —; Frank, A.: General Anhar- n = 45, 829
monic Local Mode Approach
Kombo, D. C. Martinez-Magadan, J. M.
to Molecular Vibrations, 465
—; Ravishanker, G.; Rackovsky, Leon, V. M. See Palma, A., 11 —; Cuan, A.; Castro, M.: Theoret-
S.; Beveridge, D. L.; Scheraga, ical Study of the n-
Leszczynski, J. See Hovorun, D.
H. A.: Computational Analy-
M., 245 Heptane—HZSM-5 Ring
sis of Variants of the Opera-
Leszczynski, J. See Mach, P., 741 Structure Model Interaction,
tor Binding Domain of the
Lin, Y.-T. 725
Bacteriophase A Repressor,
—; Lee, S.-L.: Structural Effects Martinez-Magadan, J. M. See
616:
on the Low Cubic Hyperpo- Cruz, A., 699
Kominos, D. See Vaz, R. J., 187
larizability of C,9: A Scaling Matveev, A.
Kowalski, K. See Jankowski, K.,
483 of Conjugation in Three- —; Staufer, M.; Mayer, M.; Rosch,
Krauss, M. See Kafafi, S. A., 289 Dimensional Curvature of N.: Density Functional Study
m-Conjugation Systems, 457 of Small Molecules and Tran-
Krieger, J. B. See Gutle, C., 885
Lindgren, J. See Bakker, A., 659 sition-Metal Carbonyls Using
Krilov, G. See Randi¢, M., 1017
Liu, C. See Zhang, D., 119 Revised PBE Functionals, 863
Kristensen, L. M. See Larsson,
Liubich, V.
P. E., 449 Mayer, M. See Matveev, A., 863
—; Fuks, D.; Dorfman, S.: Inter-
Kumar, A. See Saha, B. C., 385 stitial Boron in Tungsten: Mazurek, A. P. See Dobrowolski,
J. Cz., 839
Kurth, S. Electronic Structure, Order-
—; Perdew, J. P.; Blaha, P.: ing Tendencies, and Total En- McAven, L. See Fan, P. D., 1
Molecular and Solid-State ergy Calculations, 917 Mennucci, B.
Tests of Density Functional Liubich, V. See Dorfman, S., 927 —; Cammi, R.; Tomasi, J.:
Approximations: LSD, GGAs, Longo, R. L. Medium Effects on the Prop-
and Meta-GGAs, 889 Charge-Dependent Basis Sets. I. erties of Chemical Systems:
First Row Elements, 585 Electric and Magnetic Re-
Lukes, V. sponse of Donor—Acceptor
Larsson, P. E.
—; Laurinc, V.; Biskupic¢, S.: Per- Systems within the Polariz-
—; Kristensen, L. M.; Mikkelsen,
turbative Calculation of the able Continuum Model, 767
K. V.: Studies of Hyperpolar-
izabilities for para-Nitroani- Hartree-Fock Interaction En- Mennucci, B. See Tomasi, J., 783
ergy Using Orthogonalized
line in the Charge-Transfer Micha, D. A. See Salam, A., 429
Orbitals, 81
State: Application of a Reac- Micha, D. A. See Thorndyke, B.,
tion-Field Response Method, 361
Mach, P.
449
—; Urban, J.; Leszczynski, J.: Mikkelsen, K. V. See Larsson,
Larsson, S. Quantum Chemical Study of P. E., 449
—; Klimkans, A.: Superconduct-
Ground-State Merocyanine Mishra, R. K.
ing Currents from Molecular
540 Model Compounds, 741
—; Lee, S.-L.: Conversion of
Theory, 543
Manaa, M. R. Edge-to-Loop and Loop-to-
Laurinc, V. See Lukes, V., 81 Photodissociation of NaK: Ab
Edge Technique Used to
Lee, J. Initio Spin-Orbit Interactions Study [a2 + w*]and[m? +
—; Scheraga, H. A.: Conforma- of the Na (3 *S) K (4 *P,)
a*] Chemical Reactions, 821
tional Space Annealing by Manifold, 693
Mitani, M. See Nagao, H., 549
Parallel Computations: Exten- Manmoto, Y.
sive Conformational Search of —; Tei, M.; Nogami, J.; Mohanty, D. See Skolnick, J., 165
Met-enkephalin and of the Furuyama, M.: Determination Molnar, S. P. See King, J. W.,
20-Residue Membrane-Bound of Off-Center Displacements 1043
Portion of Melittin, 255 in NaBr:F~ by Nuclear Mag- Monkhorst, H. J. See Jankowski,
Lee, S.-L. See Lin, Y.-T., 457 netic Double Resonance, 961 K., 483
1054 AUTHOR INDEX
Mori, K. See Tachikawa, M., 497 Ortiz, J. V. Randic¢, M.
Morin, A. See Sonavane, U. B., Approximate Brueckner Orbitals —; Krilov, G.: On a Characteriza-
223 in Electron Propagator Calcu- tion of the Folding of Pro-
Moszynski, R. See Jagielska, A., lations, 615 teins, 1017
177 Ortiz, J. V. See Zakrzewski, Ravishanker, G. See Kombo, D.
Mukherjee, P. K. V. G., 607 Saree Ji:
—; Senent, M. L.; Smeyers, Y. G.: Ray, A. K. See March, N. H., 829
Half-Projected Hartree-Fock Paikeday, J. M. Resta, R.
Macroscopic Polarization from
Calculations for the Spectro- Effective Potential for e-Argon
scopic Parameters, Frequen- and e-Krypton Scatterings by Electronic Wave Functions,
cies, and Intensities of the DCS Minimization at Inter- 599
Torsional Mode of the Lowest Ritchie, B.
mediate Energies, 399
Lying Singlet Excited States —; Weatherford, C. A.: Quantum
Palma, A.
of Hydrogen Peroxide, 631 Classical Correspondence in
—; Leon, V. M.; Sandoval, L.:
Nonrelativistic Electro-
Murray, J. S. The Convolution Theorem
dynamics, 655
—; Peralta-Inga, Z.; Politzer, P.: and the Franck—Condon Inte-
Rosch, N. See Matveev, A., 863
Conformational Dependence gral, 11
Runge, K. See Thorndyke, B., 361
of Molecular Surface Electro-
Pan, B.
static Potentials, 267 —; Sundaralingam, M.: Mis- Sabin, J. R. See Ohrn, N. Y., 967
matched Base Pairing in RNA Saha, B. C.
Nagao, H. Crystal Structures, 275 —; Kumar, A.: Low-Energy Sin-
Pauncz, R. gle-Electron Capture Cross
—; Mitani, M.; Nishino, M.;
Shigeta, Y.; Yoshioka, Y., Review of The Story of Spin, by Sections in C°* /C**-Na(3s)
Yamaguchi, K.: Theoretical Sin-Itiro Tomonaga, 133 and N’* /N°*—Na(3s) Colli-
Studies on Anomalous Phases Pearlstein, R. See Vaz, R. J., 187 sions: Molecular State Ap-
in Molecular Systems with Pearson, J. G. See Woolf, T. B., proach, 385
197 Salahub, D. R. See Cisneros,
External Field: Possibility of
Photo-Induced Superconduc- Peralta-Inga, Z. See Murray, J. S., G. A., 847
tivity, 549 267 Salam, A.
Nagao, H. See Shigeta, Y., 875 Perdew, J. P. See Kurth, S., 889 —; Micha, D. A.: Nonlinear Opti-
Perpete, E. A. See Champagne, cal Response of Metal Sur-
Nagao, H. See Yamaki, D., 645
B., 441 faces with Adsorbed
Nakajima, T. See Suzumura, T.,
757 Piela, L. See Jagielska, A., 177 Molecules, 429
Ping, J.-L. Sandoval, L. See Palma, A., 11
Nakano, M. See Kiribayashi, S.,
637 —; Chen, J.-Q.: Subgroup-chain Sansone, R. See Ebner, C., 805
Symmetry-Adapted Irre- Savin, A. See Gutle, C., 885
Nakano, M. See Yamaki, D., 645
ducible Matrices and CG Co- Scheraga, H. A. See Kombo,
Naray-Szabo, G. See Ferenczy, G.
efficients of Point Groups, 67 De. :315
G. 215
Politzer, P. See Murray, J. S., 267 Scheraga, H. A. See Lee, J., 255
Nishikawa, K. See Ohta, Y., 511 Schurer, G.
Porter, L. E.
Nishikawa, K. See Shigeta, Y., Modified Bethe-Bloch Stopping —; Gedeck, P.; Gottschalk, M.;
875 Power Parameters for Kap- Clark, T.: Accurate
Nishino, M. See Nagao, H., 5 ton, 943 Parametrized Variational Cal-
Nogami, J. See Manmoto, Y., 961 Poulain, E. See Cruz, A., 699 culations of the Molecular
Electronic Polarizability by
Probst, M. See Ebner, C., 805
NDDO-Based Methods, 17
Ohrn, NS YY. Probst, M. M. See Bakker, A., 659 Sein; jr.L.. T:
—; Sabin, J. R.; Zerner, M. C.: —; Wei, Y.; Duong, T.;
Introduction to the 39th An- Rackovsky, S. See Kombo, D. C., Kemmerer, M. D.; Jansen,
nual Sanibel Symposium, 967 313 S. A.: Anomolous Failure
Ohta, Y. Ramek, M. of Configuration Inter-
—; Kizu, H.; Yamada, A.; Yoshi- —; Tomi¢, S.: Quantum Chemi- action—Singles (CIS)
moto, T.; Nishikawa, K.: One cal Conformational Analysis Method in the Computation
Approach to Adiabatic Popu- of the Auxin Phytohormone of the Electronic States of
lation Transfer by Hiickel 4-Methyl-3-Indole Acetic N,N’-bis(4’-aminopheny])-1,
Molecular Orbital Theory, 511 Acid, 1003 4-quinonenediimine, 623
AUTHOR INDEX 1055
Senent, M. L. See Mukherjee, Swart, M. See Grozema, F. C., Varnai, P. See Ferenczy, G. G.,
P. K., 631 709 215
Sergeev, A. V. Vaz, R. J.
—; Kais, S.: Critical Nuclear —; Edwards, M.; Shen, J.; Pearl-
Charges for N-Electron Tachikawa, M. stein, R.; Kominos, D.: Use of
Atoms, 533 —; Taneda, K.; Mori, K.: Simulta- Electron Densities in Com-
neous Optimization of GTF
Seybold, P. G. parative Molecular Field
—-; Kier, L. B.; Cheng, C.-K.: Au- Exponents and Their Centers Analysis (CoMFA): O—H
rora Borealis: Stochastic Cel- with Fully Variational Treat- Bond Dissociation Energies in
lular Automata Simulations ment of Hartree-Fock Molec- Phenols, 187
of the Excited-State Dynamics ular Orbital Calculation, 497
of Oxygen Atoms, 751 Taneda, K. See Tachikawa, M., Wang, C.
Sezai Sarac, A. See Yurtsever, M., 497 —; Ye, S.: Theoretical Study on
111 Tang, K. E. S. the Insertion Reactions of
Shen, J. See Vaz, R. J., 187 —; Dill K. A.: How Experiments Ti*(?F) with HF, HCl, H,O,
Shi, Y. See Head, J. D., 815 See Fluctuations of Native H,S, NH,, PH,, CH,, and
Shigeta, Y. Proteins: Perspective from an SiH,, 47
—; Nagao, H.; Nishikawa, K.; Exact Model, 147 Weatherford, C. A. 655
Yamaguchi, K.: Density Func- Tei, M. See Manmoto, Y., 961 Wei, Y. See Sein, Jr., L. T., 623
tional Theory without the Terstegen, F. Woolf, T. B.
Born—Oppenheimer Approxi- —; Carter, E. A.; Buss, V.: Inter- —; Grossfield, A.; Pearson, J. G.:
mation. II. Green Function conversion Pathways of the Indoles at Interfaces: Calcula-
Techniques, 875 Protonated B-Ionone Schiff tions of Electrostatic Effects
Shigeta, Y. See Nagao, H., 549 Base: An Ab Initio Molecular with Density Functional and
Siebbeles, L. D. A. See Grozema, Dynamics Study, 141 Molecular Dynamics Meth-
F. C., 1009 Tewari, R. See Sonavane, U. B., ods, 197
Sjoqvist, E. See Carlsen, H., 409 228 Wu, X. See March, N. H., 829
Skolnick, J. Thorndyke, B.
—; Kolinski, A.; Mohanty, D.: De Xu, Z. R. See Varandas, A. J. C.,
—; Micha, D. A.; Runge, K.: Ac-
Novo Predictions of the Qua- celeration Effects in Slow 89
ternary Structure of Leucine
lon—Atom Collisions from a
Zippers and Other Coiled Yabana, K.
First-Principles Dynamics,
Coils, 165 —; Bertsch, G. F.: Time-Depen-
361
Smeyers, Y. G. See Mukherjee, dent Local-Density Approxi-
Tomasi, J.
PLK. 631 mation in Real Time: Appli-
—; Cammi, R.; Mennucci, B.:
Sonavane, U. B. Medium Effects on the Prop- cation to Conjugated
—; Sonawane, K. D.; Morin, A.; Molecules, 55
erties of Chemical Systems:
Grosjean, H.; Tewari, R.: Yamada, A. See Ohta Y., 511
An Overview of Recent For-
N(7)-Protonation Induced Yamaguchi, K. See Kiribayashi,
mulations in the Polarizable
Conformational Flipping in S., 637
Continuum Model (PCM), 783
Hypermodified Nucleic Acid Yamaguchi, K. See Nagao, H.,
Bases N°-(N-threonyl- Tomasi, J. See Mennucci, B., 767 549
carbonyladenine and its 2- Tomic¢, S. See Ramek, M., 1003 Yamaguchi, K. See Shigeta, Y.,
methylthio- or N(6)-methyl- 875
Derivatives, 223 Urban, J. See Mach, P., 741 Yamaguchi, K. See Yamaki, D.,
Sonawane, K. D. See Sonavane, Ustamehmetoglu, B. See Yurt- 645
U. B., 223 sever, M., 111 Yamaki, D.
Staufer, M. See Matveev, A., 863 —; Kitagawa, Y.; Nagao, H.;
Sundaralingam, M. See Pan, B., Nakano, M.; Yoshioka, Y.;
275 Van Duijnen, Ph. Th. See Yamaguchi, K.: Visualization
Suzumura, T. Grozema, F. C., 709 of Two-Body Electron Densi-
—; Nakajima, T.; Hirao, K.: Varandas, A. J. C. ties and Wave Functions of
Ground-State Properties of —; Xu, Z. R.: Vibrational Spec- Magnetic Molecules, 645
MH, MCI, and M,(M = Cu, trum of Li, First-Excited Ye, S. See Wang C., 47
Ag, and Au) Calculated by a Electronic Doublet State: Geo- Yoshimoto, T. See Ohta, Y., 511
Scalar Relativistic Density metric-Phase Effects and Sta- Yoshioka, Y. See Nagao, H., 549
Functional Theory, 757 tistical Analysis, 89 Yoshioka, Y. See Yamaki, D., 645
1056 AUTHOR INDEX
Yurtsever, M. J. V.: Improved Algorithms Zhang, D.
—,; Ustamehmetoglu, B.; Sezai for Renormalized Electron —-; Bu, Y.; Liu, C.: Theoretical
Sarac, A.; Mannschreck, A.: A Propagator Calculations, 607 Study of the Inner-Sphere En-
Quantum Mechanical Ap- Zerner, M. C. See Cardenas- ergy Barrier of the
proach to Electrochemical Be- Lailhacar, C., 563 Transition-Metal Complex
havior of Spirochromics, 111 Zerner, M. C. See Hsiao, Y.-W., M(H ,O)2*/°* in Electron-
577 Transfer Process, 119
Zakrzewski, V. G. Zerner, M. C. See Ohrn, N. Y., Zijlstra, R. W. J. See Grozema,
—; Dolgounitcheva, O.; Ortiz, 967 E.G, 709
International Journal of Quantum Chemistry
Subject Index—Volume 75
Ab initio, 119, 127, 585, 839, 995, BOP, 757 Crystallographic point group, 67
1003 Boson operators, 11 Cubic hyperpolarizability, 457
Ab initio calculation, 47 Bronsted coefficient, 563 Currents, 543
Ab initio calculations, 659
Brueckner orbitals, 615
Ab initio Hartree-Fock method, de Broglie-Bohm model, 409
741 Debye-Waller factor, 147
Coo, 457
Ab initio molecular dynamics, Density functional, 289, 885, 889
141 Cadmium, 289 Density functional calculations,
Ab initio post-Hartree-Fock, 245 Carbyne, 839 863
Ab initio structure, 289 Catalysis, 231, 699 Density functional theory, 741,
Ab initio studies, 671 Catalytic cracking, 725 875
Activated water nucleophile, 289 Catenamer, 839 Density matrix, 361, 429
Additivity, 943 Catenanes, 839 DFT calculations, 847
Adiabatic, 511 Cation-7, 197 DFT study, 699, 725
Adiabatic averaging, 409 Cellular automata, 751 Dielectric polarization, 599
Adiabatic and vibronic states, 409 Charge dependent, 585 Differential scattering cross sec-
Adsorbate vibrational spectra, Charge transfer, 709, 1009 tion (DCS), 399
815 Dimerization-coupled DNA-
Charge-transfer state, 449
AIM interconversion, 245 binding activity, 313
Chemical graph theory, 821
Alkali-halide crystal, 961 Direct determination of singlet
Cis, 623
Alloys, 927 excited states, 631
Clebsh—Gordan coefficient, 67 Direct methods, 607
Aluminum (IID), 659
Close-shell systems, 637 Disintegration of H,, 367
Alysidamer, 839
AM1, 17, 187 Cluster calculations, 815 Dissociative—ionization, 951
Cluster models, 127 DNA, 1009
AM1 method, 457, 821
Amine-capped trimer, 623 Cluster theory, 829 DNA binding proteins, 301
Coiled coil, 165 Double point groups, 1
Analytical derivatives, 783
Anharmonic model, 465 Cold denaturation, 1027
Anion electron detachment ener- CoMFA, 187 e-Argon, 399
gies, 615 Conformational dependence, 267 ECEPP /3, 255
Anions, 585 Conformational energy computa- Edge-loop & loop-edge conver-
Anticodon, 223 tions, 313 sion, 821
Effective charge, 943
Aqueous potassium nitrate solu- Conformational plasticity, 147
Effective Hamiltonian, 429
tion, 805 Conformational space annealing,
Atmospheric reactions, 671 255 Effective ionic radius, 961
e-Krypton, 399
Atomic charges, 585 Conjugated carbon molecules, 55
Electric field gradient, 961
Aurora borealis, 751 Core ionization energies, 615
Electrochemistry, 111
Correlation energy, 885
Electron affinities, 847
Coupled-cluster equations, 483,
Bacteriophase A repressor pro- Electron correlation, 441
593
tein, 313 Electron correlation effects, 483
Bacteriorhodopsin, 141 Coupled-cluster method, 177 Electron density, 187
Base pairings, 275 Covariant perturbation theory, 33 Electron nuclear dynamics (END)
Basis sets, 585 CPA, 917 theory, 367
Biradicals, 615 Critical nuclear charges, 533 Electron propagator, 607, 615
Bond length, 441 Crystal structures, 275 Electrons, 399
International Journal of Quantum Chemistry, Vol. 75, pp. 1057-1060 (1999)
1058 SUBJECT INDEX
Electron transfer, 119 Heavy-element systems, 757 Leucine zippers, 165
Electronic states, 623 Helical geometry, 275 Li, first-excited electronic dou-
Electronic structure, 917 Hellmann-Feynmann theorem, blet state, 89
Electrostatic potentials, 267 497 Links, 839
Energy gap, 885 Hermite polynomials, 11 Local random matrix theory
(LRMT), 523
Energy loss, 943 Heterogeneous reaction, 683
Energy of mixing, 927 HF dimer, 81 Local spin density approxima-
tion, 889
Energy surface, 1003 High-T, superconductivity, 549
Longuet—Higgins model, 409
Enzyme reaction mechanism, 215
H,O dimer, 81
Enzymology, 231 HOMO orbital, 177 Low-energy, 385
ESR G tensors, 577
Homotopy method, 483
ETF, 385 Huckel theory, 511 Macrocyclic bisbenzylisoquino-
Ethylene chemisorption, 699 Hydration, 275 line alkaloids, 995
Euler angles, 1 Magnetic molecules, 645
Hydrogen peroxide, 631
Exchange-correlation, 889 Magnetic properties, 847
Hydrophobicity scales, 197
Excited states, 751 Many-body expansion potential-
Hyperpolarizabilities, 449
energy surface, 89
HZSM-5 zeolites, 725
Maple V computer program, 593
Failure, 623
Matrix elements, 11
Faraday effect, 33
Indole, 197 MCYL potential, 805
FeAl, 927
INDO/S model, 577 Meissner effect, 543
Fe, Al, 927
Innate temperature-invariant en- Membrane bilayers, 197
Fermi resonance, 815
thalpy, 1027 Merocyanine 540 (MC540) model
Ferroelectricity, 599
compounds, 741
Insertion reaction, 47
Field emission, 417
Interaction energy, 709 Metal ions, 215
Floquet, 417
Metalloenzyme active site, 289
FO theory, 821 Interfacial effects, 197
Intermediate complex, 47 Methane, 465
Folding, 1017
Minimum-residual filter diago-
Force-bias method, 207 Intermediates, 671
nalization technique, 89
Franck—Condon, 11 Intermolecular interaction, 81
Mismatches, 275
Fully variational molecular or- Intermolecular perturbation the-
MNDO, 17
bital (FVMO), 497 ory, 81
MO expansion, 385
Intermolecular potential func-
Molecular dynamics simulation,
tions, 659 805
Gauge-invariant atomic orbitals
Internal rotation, 563
(GIAQOs), 637 Molecular dynamics simulations,
Intramolecular vibrational redis- 231
Gaussian network model, 301
tribution (IVR), 523
Gaussian-type orbitals—fitting Molecular properties, 757
Inverse Faraday effect, 33
function (LCGTO-FF), 911 Molecular structure, 245
In vitro antileishmanial activity,
Generalized gradient approxima- Molecular surfaces, 267
995
tion, 889 Molecular theory, 543
lodine-benzene complex, 709
Generalized gradient approxima- Molecular vibrations, 465
tion (GGA), 863 lonization potentials, 847 Molecules, 889
Geometry of molecules, 1017 lon-water interaction, 659 Moller—Plesset perturbation the-
Global minimum-energy confor- Irreducible representation, 67 ory, 177
mation, 255 Isocitrate dehydrogenase (IDH), Monte Carlo, 207
Globular proteins, 207 231 MP2 calculations, 709
Green function, 875 Multiphoton, 417
Green’s function, 33 Lamb shift, 655 Multiplication tables, 1
G tensors, 577
Large matrix diagonalization, 607
Laser Coulomb explosion imag- NADP, 231
Half-projected Hartree-Fock cal- ing, 951 Nak, 693
culations, 631 Lattice distortion, 961 Natural geminals, 645
Hammond postulate, 563 Lattice protein models, 165 NDDO, 17
SUBJECT INDEX
N-electron atoms, 533 Protonated B-ionon Schiff base, Solids, 889
NHDP, 231 141 Solute-solvent effects, 449
NMR NOESY, 147 Pseudorotation of Hz ion, 367 Solvation methods, 783
Nonadditivity, 659
Solvent effects, 767
Non-Born-Oppenheimer, 951 QSAR, 187
Spin adaptation, 607
Non-Born—Oppenheimer treat- Quantal trajectories, 409
Spin correlation, 645
ment, 875 Quantum-classical correspon-
Nonlinear substrate response, 429 dence QED, 655 Spin-orbit, 693
Northern lights, 751 Quantum ergodicity transition Spinor representation, 1
(QET), 523 Spiropyrans, 111
Nuclear magnetic double reso-
nance, 961 Quantum mechanics, 111 Squeezed states, 11
Nuclear magnetic shielding, 767, Quantum mechanics for ex- Stability of atomic dianions, 533
783 tended systems, 215 Statistical quantities, 267
Quantum molecular dynamics,
Stereoelectronic properties, 995
361
Off-center, 961 Stopping power, 943
Quantum transport, 1009
Optical absorption, 55 Quaternary structure prediction, Strand-helix transition, 1043
Optical Bloch equations, 429 165 Strictly localized molecular
Optical rotation, 33 orbitals, 215
Orthogonalized basis sets, 81 Radicals, 577 Structural polarization, 177
Oxidation state, 543 Reactant—water cluster systems, Structure, 1003
Oxygen, 751 683 Structure—property relationship,
Ozone depletion, 683 Reaction-field linear response 457
method, 449 Subgroup-chain adaptation, 67
Relativistic effects, 757
Substituent influence, 1003
Parallel computation, 255
RESC, 757
Superconductivity, 543
para-nitroaniline, 449 Resonance, 417
PCILO, 223 Response properties, 767 Surfaces, 889
Peptide folding, 1043 Rhodopsin, 141 Symmetry adaptation, 607
Peptide surface area, 1043 Rice—Ramsperger-—Kassel-— Symmetry-adapted perturbation
Peroxy radicals, 671 Marcus (RRKM) theory, 523 theory, 177
Phosphotriesterase, 289 RNA, 275
Photochromic molecules, 111 Rugged energy landscape, 147
3-D model proteins, 1017
Photodesorption, 429
Time-dependent density func-
Photodissociation, 693 Scaled-collective variable tional theory, 55
Photo-induced superconductiv- method, 207
Time-dependent Hartree-Fock,
ity, 549 Scattering, 399
361
Photon-assisted, 417 Second-order perturbation
energy, 885 Titanium oxide surface, 127
Piezoelectricity, 599
Self-consistent-field (SCF), 637 Topoisomerase, 301
Planck-Benzinger thermal work
Self-exchange reaction, 119 Topological isomerism, 839
function, 1027
PLS, 187 Semiclassical close coupling Torsional structure of electronic
approximation, 385 spectra, 631
PM3, 17
Semiempiric, 1003 Total energy calculations, 927
Polarizability, 17, 497
Semiempirical, 111, 215 Transition metal activation
Polarizability and second hyper-
Semi-empirical, 187 energy and reorganization
polarizability, 441
Silicon clusters, 829 energy, 119
Polyacetylene chains, 441
Single-electron capture, 385 Transition metal carbonyls, 863
Polyenes, 55
Slow modes of motion, 301
Population transfer, 511 Transition state, 47
Small bimetallic clusters, 699
Potassium adsorption, 127 Small impurity, 961 Transition states, 563, 821
Transition state theory (TST), 523
Protein folding, 255 Small nickel clusters, 847
Protein folding dynamics, 1043 Smart Monte Carlo, 207 Translation, 223
Proteins, 1017 Sodium clusters, 829 tRNA, 223
Protein structure prediction, 165 Solid solutions, 917 Tungsten, 917
1060 SUBJECT INDEX
Tunneling, 417 Vibrational circular dichroism, W—B, 917
2-aminoimidazole molecule 783 Water—water interactions, 805
enantiomers, 245 Vibrational and electronic hyper- Wave function, 89
Two-band model, 549 polarizabilities, 783 Wild-type A repressor protein,
Vibrational and electronic polar- 313
Unitary molecular descriptors, izability and hyperpolariz-
1043 ability, 767 X-ray crystallography, 147, 231
Virial theorem, 497 Xylose isomerase, 215
VCD, 767 Visualization, 645
Zinc, 289